CID 134812514

Okhdia-pa

Structural Information

Molecular Formula
C28H47O11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C28H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)37-22-25(23-38-40(34,35)36)39-28(33)21-19-24(29)18-20-26(30)31/h9-10,18,20,25H,2-8,11-17,19,21-23H2,1H3,(H,30,31)(H2,34,35,36)/b10-9-,20-18+/t25-/m1/s1
InChIKey
FRDPXMCLHQEKDB-PRKCMIBCSA-N
Compound name
(E)-7-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl]oxy-4,7-dioxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2856 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.29288 239.2
[M+Na]+ 613.27482 242.2
[M-H]- 589.27832 239.0
[M+NH4]+ 608.31942 247.5
[M+K]+ 629.24876 239.8
[M+H-H2O]+ 573.28286 231.1
[M+HCOO]- 635.28380 240.4
[M+CH3COO]- 649.29945 249.5
[M+Na-2H]- 611.26027 223.2
[M]+ 590.28505 237.5
[M]- 590.28615 237.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.